3,4-Dimethyl-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid - ≥95% , CAS No.494838-94-7

CAS: 494838-94-7 Cat. No.: D967280 Peso molecular: 311.400 Número EC: 129-934-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1CCN(CC1)S(=O)(=O)C2=C(C(=CC(=C2)C(=O)O)C)C
• IUPAC Name: 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
• InChIKey: LETYSSRRWOHJQM-UHFFFAOYSA-N
• INCHI: 1S/C15H21NO4S/c1-10-4-6-16(7-5-10)21(19,20)14-9-13(15(17)18)8-11(2)12(14)3/h8-10H,4-7H2,1-3H3,(H,17,18)
• Peso molecular: 311.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzoic acids Benzenesulfonyl compounds o-Xylenes Benzoyl derivatives Piperidines Organosulfonamides Sulfonyls Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - O-xylene - Xylene - Benzoyl - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 311.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 311.119 Da
• Monoisotopic Mass: 311.119 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 476.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1